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CHEMBLOCK-ZINC01432389

 MMsINC code: MMs00524406
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1NC(=O)N(C=C1NCCc1ccccc1)COC(C)c1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-16(18-10-6-3-7-11-18)27-15-24-14-19(20(25)23-21(24)26)22-13-12-17-8-4-2-5-9-17/h2-11,14,16,22H,12-13,15H2,1H3,(H,23,25,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=67.1323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -3.91217  SlogP: 3.04267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084316  Sterimol/B1: 2.27744  Sterimol/B2: 4.00713  Sterimol/B3: 6.51963
  Sterimol/B4: 6.75935  Sterimol/L: 18.2444 
 
 Surface and Volume Properties
  Accessible surface: 656.108  Positive charged surface: 407.275  Negative charged surface: 248.833  Volume: 359
  Hydrophobic surface: 503.592  Hydrophilic surface: 152.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.